Slanina Z. – Page 2 – TechConnect Briefs

Computing Enthalpy-Entropy Interplay for Isomeric Fullerenes: C94 IPR Set

Zhao X., Slanina Z., Goto H., Osawa E., Toyohashi University of Technology, JP

The complete set of 134 isolated-pentagon-rule (IPR) isomers of C94 has been studied by the SAM1, PM3, AM1, and MNDO quantum-chemical methods, MM3 force field method, ab initio HF/4-31G SCF calculation and density functional theory [...]

Computations of Nanotubes as Agents for Molecular Electronics: Narrow Nanotubes Related to C36, C32, C20, and C16

Slanina Z., Uhlík F., Institute of Chemistry, Academia Sinica, TW

Very recently, narrow nanotubes have been observed with diameter of 5 A and even with a diameter of 4 A. It has been supposed that the narrow nanotubes are closed by fragments of C36 and [...]

Computing Isomeric Higher and Smaller Fullerenes: Materials Controlled by a Profound Enthalpy/Entropy Interplay

Zhao X., Slanina Z., Osawa E., Toyohashi University of Technology, JP

Early results from the eighties for small carbon clusters like C4 or C6 have suggested that the combined quantum-chemical and statistical-mechanical computations could show some interesting temperature effects also for isomeric fullerenes. This feature was [...]